997 -OEChem-09142014333D 20 20 0 0 0 0 0 0 0999 V2000 1.1810 -1.2941 0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -0.9447 0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 1.1458 -0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 0.4447 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 0.8539 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -0.2670 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 0.7732 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 -0.2143 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 -0.6500 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 0.3900 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 -0.3216 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 0.0840 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 1.0288 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 1.7892 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 -0.5307 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 1.3255 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 -1.2045 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 0.6451 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5633 -0.6200 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 -0.7753 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > DB03884 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BTNMPGBKDVTSJY-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C(=O)CC1=CC=CC=C1 > InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) > BTNMPGBKDVTSJY-UHFFFAOYSA-N > C9H8O3 > 164.158 > 164.047344122 > 3 > 20 > -0.9997848528908297 > 15.785645361407283 > 1 > 1 > 0 > 1 > 2-oxo-3-phenylpropanoic acid > 1.30 > 1.9002137729999997 > -2.25 > 0 > -1 > 1 > -1 > 15.800453616922182 > 3.3328592276589726 > -9.757724229361303 > 54.370000000000005 > 42.711600000000004 > 3 > 1 > 9.32e-01 g/l > unii-71TH42O2CQ > 0 $$$$